Vibrational Frequencies calculated at M06-2X/STO-3G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3230 |
3230 |
4.62 |
24.76 |
0.31 |
0.47 |
2 |
Σ |
1430 |
1430 |
37.49 |
17.29 |
0.23 |
0.38 |
3 |
Π |
799 |
799 |
8.94 |
0.27 |
0.75 |
0.86 |
3 |
Π |
799 |
799 |
8.94 |
0.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3129.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3129.7 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
B |
-0.055 |
|
|
|
2 |
H |
-0.020 |
|
|
|
3 |
S |
0.075 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.273 |
0.273 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.158 |
0.000 |
0.000 |
y |
0.000 |
-16.158 |
0.000 |
z |
0.000 |
0.000 |
-16.771 |
|
Traceless |
| x | y | z |
x |
0.307 |
0.000 |
0.000 |
y |
0.000 |
0.307 |
0.000 |
z |
0.000 |
0.000 |
-0.614 |
|
Polar |
3z2-r2 | -1.227 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.703 |
0.000 |
0.000 |
y |
0.000 |
0.703 |
0.000 |
z |
0.000 |
0.000 |
3.211 |
<r2> (average value of r
2) Å
2
<r2> |
24.616 |
(<r2>)1/2 |
4.961 |